DG(19:0/0:0/18:1(11Z))
Mrv1572009081521022D
Structure generated using tools available at www.lipidmaps.org
46 45 0 0 0 0 999 V2000
1.1314 -0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4204 -0.9603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2902 -0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0011 -0.9603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7118 -0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7118 0.2705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8312 -1.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0097 -1.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4225 -0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1314 0.2698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7117 0.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7117 1.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4225 0.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1387 -0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8551 -0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5714 -0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2877 -0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0040 -0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7203 -0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4366 -0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1529 -0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8692 -0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5856 -0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3019 -0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0182 -0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7345 -0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4508 -0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1671 -0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8834 -0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5997 -0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9960 2.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2797 1.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4367 2.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1530 1.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8693 2.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5856 1.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3019 2.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0182 1.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7345 2.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4508 2.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1672 1.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8835 2.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5998 1.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3161 2.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0324 1.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7487 2.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 6 0 0 0
2 7 1 1 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
1 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
9 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
12 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB006464
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C40H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-37-38(41)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,38,41H,3-13,15,17-37H2,1-2H3/b16-14-/t38-/m0/s1
> <INCHI_KEY>
HTUNHDHXGQKUGW-KNVMUVLWSA-N
> <FORMULA>
C40H76O5
> <MOLECULAR_WEIGHT>
637.043
> <EXACT_MASS>
636.569275547
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
121
> <JCHEM_AVERAGE_POLARIZABILITY>
85.12952127725812
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propyl nonadecanoate
> <ALOGPS_LOGP>
10.46
> <JCHEM_LOGP>
13.86401545033333
> <ALOGPS_LOGS>
-7.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221427732253
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3975037475099112
> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001
> <JCHEM_REFRACTIVITY>
191.8205
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.63e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propyl nonadecanoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24347
> <GENERIC_NAME>
DG(18:1(11Z)/19:0/0:0)
$$$$